4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile

C18H13ClFN3O — CID 27655777

IUPAC4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H13ClFN3O/c1-2-24-13-4-6-17-14(8-13)18(11(9-21)10-22-17)23-12-3-5-16(20)15(19)7-12/h3-8,10H,2H2,1H3,(H,22,23)
InChIKeyWXQDMBWDCPSXOH-UHFFFAOYSA-N
MW341.77 g/mol
LogP5.04
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile (PubChem CID 27655777) has the molecular formula C18H13ClFN3O and a molecular weight of 341.77 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
PubChem CID27655777
Molecular FormulaC18H13ClFN3O
Molecular Weight341.77 g/mol
Exact Mass341.07
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H13ClFN3O/c1-2-24-13-4-6-17-14(8-13)18(11(9-21)10-22-17)23-12-3-5-16(20)15(19)7-12/h3-8,10H,2H2,1H3,(H,22,23)
InChIKeyWXQDMBWDCPSXOH-UHFFFAOYSA-N
XLogP5.04
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-anilino-6-ethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055711
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
4-(4-chloro-3-fluoroanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69183763

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile (CID 27655777) is 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile is CCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile?
The InChIKey is WXQDMBWDCPSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O/c1-2-24-13-4-6-17-14(8-13)18(11(9-21)10-22-17)23-12-3-5-16(20)15(19)7-12/h3-8,10H,2H2,1H3,(H,22,23).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile has a molecular weight of 341.77 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 27655777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).